ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

About ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 46506483) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Name	ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID	46506483
Molecular Formula	C25H31N3O4S
Molecular Weight	469.61 g/mol
Exact Mass	469.20
IUPAC Name	ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILES	CCCCCn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2c3c(sc21)CN(C(=O)OCC)CC3
InChI	InChI=1S/C25H31N3O4S/c1-4-7-8-14-27-23-21(19-13-15-26(16-20(19)33-23)25(31)32-6-3)22(29)28(24(27)30)18-11-9-17(5-2)10-12-18/h9-12H,4-8,13-16H2,1-3H3
InChIKey	QTSMJSHEQLOJEM-UHFFFAOYSA-N
XLogP	4.48
TPSA	73.54 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The IUPAC name of ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 46506483) is ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

What is the SMILES notation for ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The canonical SMILES for ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCCCCn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2c3c(sc21)CN(C(=O)OCC)CC3.

What is the InChIKey of ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The InChIKey is QTSMJSHEQLOJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-4-7-8-14-27-23-21(19-13-15-26(16-20(19)33-23)25(31)32-6-3)22(29)28(24(27)30)18-11-9-17(5-2)10-12-18/h9-12H,4-8,13-16H2,1-3H3.

What are the key properties of ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-pentyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 46506483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).